RESEARCH PROFILE
Our scientific interests concentrate in the following fields:
- the application of computational chemistry tools for materials modeling;
- generation of interaction potentials for molecules interesting from astrochemical and chemistry of atmosphere point of view;
- development of the new quantum chemistry methods and basis sets;
- modelling of the excited-state nonadiabatic dynamics to explore photophysical and photochemical processes;
- methodological development of mixed quantum-classical molecular dynamics, including machine learning techniques and algorithmic stability.
The first part is mostly concentrated on the design, prediction and exploration of the photophysical and photochemical properties of dyes and the influence of weak intermolecular interactions on the features of different types of molecular materials. Among the studied topics, the solvent or substituent effects on the absorption and emission of organic dyes or the aggregation-induced properties can be mentioned. Strong cooperation with the experimental groups working in the fields of photophysical properties of fluorophores, biopolymer modifications for biomedical applications, polymer materials for photovoltaics and nonlinear optics, adsorption on carbon materials and magnetic and luminescent metal complexes determines our activities in these branches of chemistry both in the rational design of the desired materials and the explanation of the experimental findings, not accessible from the experimental techniques.
The second and third part focuses mainly on description of chemical and physical processes encountered in the interstellar medium (ISM). We focus on generating the most accurate interaction potentials for molecules. Determination of potentials requires a development of quantum chemical methods used for the description of molecular interaction as well as modifications of the basis set. The obtained potentials are then used for further calculations by groups cooperating with us.
GROUP MEMBERS
Dr. hab. Anna Kaczmarek-Kędziera,
e-mail: teoadk@chem.umk.pl,
phone: +48 56 611 2064
ORCID: 0000-0002-4931-8701
Dr. Dariusz Kędziera,
e-mail: teodar@chem.umk.pl,
phone: +48 56 611 4546,
ORCID: 0000-0002-9100-5370
Dr. Saikat Mukherjee,
e-mail:
ORCID: 0000-0002-0025-4735
Anderson Exlonk Gil Pelaez, M.Sc.
e-mail: anderson@umk.pl
PhD Students:
Tarun Gupta (supervisor: Piotr S. Żuchowski, co-supervisor: Dariusz Kędziera)
Patryk Rybczyński (supervisor: Borys Ośmiałowski, co-supervisor: Anna Kaczmarek-Kędziera)
PROJECTS, GRANTS, AND OTHER ACTIVITIES
Scientific cooperation:
Dr Heribert Reis, National Hellenic Research Foundation, Athens, Greece
Dr Anup Thomas, Sree Chitra Thirunal College of Engineering, Trivandrum, India
Prof. Francois Lique, Institute of Physics of Rennes, France
Prof. Majdi Hochlaf, Université Gustave Eiffel, Champs sur Marne, France
Dr Andrej Antusek, Slovak Technical University in Bratislava in Trnava, Slovakia
Dr Mariusz Puchalski, Adam Mickiewicz University, Poznań
Dr inż. Patryk Jasik, Gdańsk University of Technology
Dr hab. Katarzyna Matczyszyn, Wrocław University of Science and Technology
Dr hab. Piotr S. Żuchowski, Institute of Physics, NCU
Dr hab. Beata Derkowska-Zielińska, Institute of Physics NCU
Grants and projects:
OPUS7 2014-2019, National Science Foundation Poland: Design and synthesis of the porous materials based on biopolymers and their composites with magnetite as potential sorbents for NSAIDs
IUVENTUS PLUS 2013-2015, Ministry of Education and Science: Investigation of the potential application of squaraine dyes in the contemporary materials chemistry
Other activities:
COST CA21101: Confined Molecular Systems: From a New Generation of Materials to the Stars (COSY);
Start date – 27/09/2022, End date – 26/09/2026;
https://www.cost.eu/actions/CA21101/
COST CA18212: Molecular Dynamics in the GAS Phase (MD-GAS);
Start date – 12/11/2019, End date – 11/11/2023;
https://www.cost.eu/actions/CA18212/
COST CA21126: Carbon Molecular Nanostructures in Space (NanoSpace),
Start date – 27/10/2022, End date – 26/10/2026;
https://www.cost.eu/actions/CA21126/
COST CA18222: Attosecond Chemistry (AttoChem),
Start date – 25/10/2019, End date – 24/10/2023;
https://www.cost.eu/actions/CA18222/
COST CM1405: Molecules in motion (MOLIM),
Start date – 20/03/2015, End date – 19/03/2019;
https://www.cost.eu/actions/CM1405/
COST CM1401: Our Astro-Chemical History,
Start date – 26/11/2014, End date – 25/11/2018;
https://www.cost.eu/actions/CM1401/
Centre of Excellence Astrochemistry and Astrophysics: https://astrochem.umk.pl/en/
Bridging Experiment and Theory in Precision Spectroscopy (BETS), 4th COST-Action MOLIM Training School, Toruń 26.-30. 06. 2018
6th Conference International Meeting in Atomic and Molecular Physics and Chemistry (IMAMPC) 2016, Toruń
TASQ seminars in 2023/2024:
14.06.2024: Krzysztof Dzieszkowski (Uniwersytet Jagielloński), TBA
10.05.2024: Konrad Patkowski (Auburn University): Noncovalent interactions: Making calculations more accurate and more insightful
27.03.2024: Marcin Lindner (IChO PAN Warszawa): Towards application of a unique class of efficient and long-lived hyperfluorescent OLED emitters
13.03.2024: Daniel T. Gryko (IChO PAN Warszawa): 1,4-Dihydropyrrolo[3,2-b]pyrrole and Dipyrrolonaphthyridinedione – Novel Building Blocks for Optoelectronics
28.02.2024: Marta Burzańska, Katedra Informatyki WMiI UMK, AI chatbots – an aid to the researcher and a nuisance at the same time
19.01.2024: Miłosz Pawlicki (Uniwersytet Jagielloński): π-Delocalization in Strongly Conjugated Systems – A Source of Controllable Properties
16.12.2023: Exlonk Gil, Humahuti Dihingia (PHYMOL Network)
24.11.2023: Minati Das, Modulation of proton transfer and charge transfer processes in few azole derivatives
13.10.2023: Saikat Mukherjee (Aix-Marseille University, ICR, CNRS, Marseille): To be or not to be a dual emitter: A curious case of non-Kasha emission of pyrene.
TASQ seminars in 2022/2023:
27.01.2023: Dr Iulia Brumboiu, Institute of Physics NCU: Theoretical X-ray spectroscopy characterization of organic materials
16.12.2022: PhD students progress reports – Tarun Gupta: Polarizabilities of Excited States, Alex Iglesias-Reguant: Interpreting the infrared spectra of molecular complexes
9.12.2022: Dr Mariusz Bosiak and Alicja Zielińska, Faculty of Chemistry: Thermally-activated delayed fluorescence – will it dominate the OLED market?
18.11.2022: Dr Dariusz Piekarski, Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw: Mechanistic insights into anion binding enantioselective organocatalysis: a computational approach
SELECTED PUBLICATIONS
Publications:
Katharina Boguslawski, Filip Brzęk, Rahul Chakraborty, Kacper Cieślak, Seyedehdelaram Jahani, Aleksandra Leszczyk, Artur Nowak, Emil Sujkowski, Julian Świerczyński, Somayeh Ahmadkhani, Dariusz Kędziera, Maximilian Kriebel, Piotr S. Żuchowski, Paweł Tecmer,
PyBEST : Improved functionality and enhanced performance
Comp. Phys. Commun. 2024, 297, 109049, https://doi.org/10.1016/j.cpc.2023.109049
Patryk Rybczyński, Tadeusz M. Muzioł, Anna Kaczmarek-Kędziera, Borys Ośmiałowski,
Topology switch between AIE and ACQ : a balance of substituents
Phys. Chem. C 2024, 128, 5651, https://doi.org/10.1021/acs.jpcc.4c00423
Andrej Hurajt, Dariusz Kędziera, Anna Kaczmarek-Kędziera, Andrej Antušek,
Nuclear magnetic dipole moments of 75As, 121Sb, and 123Sb from ab initio calculations of NMR shielding constants and existing NMR experiments
Phys. Rev. A 2024, 109, 042815, https://doi.org/10.1103/physreva.109.042815
Simran Chaudhary, Dariusz Kędziera, Zbigniew Rafiński, Liliana Dobrzańska,
Solvent-induced polymorphism in dipodal N-donor ligands containing a biphenyl core
RSC Adv. 2023, 13, 30625, https://doi.org/10.1039/d3ra05713e
Eya Derbali, Yosra Ajili, Bilel Mehnen, Piotr S. Żuchowski, Dariusz Kędziera, Muneerah Mogren Al-Mogren, Nejm-Edine Jaidane, Majdi Hochlaf,
Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems : the case of benzonitrile–He complexPhys. Chem. Chem. Phys. 2023, 25, 30081, https://doi.org/10.1039/D3CP02720A
Bilel Mehnen, Saida Ben Yaghlane, Piotr Żuchowski, Dariusz Kędziera, Muneera Mogren Al-Mogren, Majdi Hochlaf,
Electronic and spin-rovibrational spectroscopy of the HPS+ cation
Mol. Struct. 2023, 1288, 135784, https://doi.org/10.1016/j.molstruc.2023.135784
Patricia Vindel-Zandbergen, Dariusz Kędziera, Michał Żółtowski, Jacek Kłos, Piotr S. Żuchowski, Peter M. Felker, François Lique, Zlatko Bačić,
H2O–HCN complex : a new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations
Chem. Phys. 2023, 159, 174302, https://doi.org/10.1063/5.0173751
Simran Chaudhary, Dariusz Kędziera, Liliana Dobrzańska,
Structural diversity of Ag(I) complexes with the flexible ligand 1,3-bis[(imidazol-2-yl)thiomethyl]benzene
Polyhedron 2022, 224, 115989, https://doi.org/10.1016/j.poly.2022.115989
Dariusz Kędziera, Guntram Rauhut, Attila G. Császár,
Structure, energetics, and spectroscopy of the chromophores of HHe+n, H2He+n, and He+n clusters and their deuterated isotopologues,
Phys. Chem. Chem. Phys. 2022, 24, 12176, https://doi.org/10.1039/D1CP05535F
Bilel Mehnen, Piotr Żuchowski, Dariusz Kedziera, Roberto Linguerri, Majdi Hochlaf,
Electronic Structure and Spectroscopy of the AuO+ Cation
Phys. Chem. A 2022, 126, 8119–8126, https://doi.org/10.1021/acs.jpca.2c04594
Anup Thomas, Mahesh G. Wakhradkar, Siddlingeshwar B, Krishna Chaitanya Gunturu, Anna Kaczmarek-Kędziera, Joel Abraham
Computational Study on the Effect of Thienyl π-Donor on the Optical Response of Nonclassical Oligo-Pyrazinothienothiadiazole Biradicaloids
Phys. Chem. A 2022, 126, 7829–7839, https://doi.org/10.1021/acs.jpca.2c04788
Patryk Rybczyński, Manon H. E. Bousquet, Anna Kaczmarek-Kędziera, Beata Jędrzejewska, Denis Jacquemin, Borys Ośmiałowski
Controlling the fluorescence quantum yields of benzothiazole-difluoroborates by optimal substitution
Chem. Sci., 2022, 13, 13347-13360, https://doi.org/10.1039/D2SC05044G
Marta Dudek, Anna Kaczmarek-Kędziera, Radosław Deska, Jakub Trojnar, Patryk Jasik, Piotr Młynarz, Marek Samoć, Katarzyna Matczyszyn
Linear and Nonlinear Optical Properties of Azobenzene Derivatives Modified with an (Amino)naphthalene Moiety
Phys. Chem. B 2022, 126, 6063–6073, https://doi.org/10.1021/acs.jpcb.2c03078
Aleksandra Leszczyk, Tibor Dome, Paweł Tecmer, Dariusz Kedziera, Katharina Boguslawski, Resolving the π-assisted U–N σf-bond formation using quantum information theory,
Phys. Chem. Chem. Phys. 2022, 24, 21296-21307, https://doi.org/10.1039/D2CP03377A
Mariusz J. Bosiak, Alicja A. Zielińska, Piotr Trzaska, Dariusz Kędziera, Jörg Adams, Buchwald–Hartwig Amination of Aryl Halides with Heterocyclic Amines in the Synthesis of Highly Fluorescent Benzodifuran-Based Star-Shaped Organic Semiconductors,
Org. Chem. 2021, 86, 24, 17594–17605, https://doi.org/10.1021/acs.joc.1c01583
Beata Derkowska-Zielinska, Anna Kaczmarek-Kedziera, Malgorzata Sypniewska, Dariusz Chomicki, Robert Szczesny, Lukasz Skowronski, Viviana Figà, Oksana Krupka
Distance Effects of Phenylpiperazine-Containing Methacrylic Polymers on Optical and Structural Properties
Phys. Chem. B 2021, 125, 10629–10638, https://doi.org/10.1021/acs.jpcb.1c05654
Paulina Bolibok, Stanisław Koter, Anna Kaczmarek-Kędziera, Piotr Kowalczyk, Bogna Łukomska, Olga Łukomska, Sławomir Boncel, Marek Wiśniewski, Katsumi Kaneko, Artur P. Terzyk
Liquid phase adsorption induced nanosizing of graphene oxide
Carbon, 2021, 183, 948-957, https://doi.org/10.1016/j.carbon.2021.07.101
Patryk Jasik, Jan Franz, Dariusz Kędziera, Tymon Kilich, Jan Kozicki, Józef E. Sienkiewicz, Spontaneous electron emission vs dissociation in internally hot silver dimer anions
Chem. Phys. 2021, 154, 164301, https://doi.org/10.1063/5.0046060
Beata Derkowska-Zielińska, Ewa Gondek, Monika Pokladko-Kowar, Anna Kaczmarek-Kędziera, Andrii Kysil, Gandham Lakshminarayana, Oksana Krupka
Photovoltaic cells with various azo dyes as components of the active layer
Solar Energy, 2020, 203, 19-24, https://doi.org/10.1016/j.solener.2020.04.022
Anna Kaczmarek-Kędziera, Piotr S. Żuchowski, Dariusz Kędziera
Nature of intermolecular interaction in squaraine dimers
Sci. Rep. 2020, 10, 19670, https://doi.org/10.1038/s41598-020-76631-z
Tadeusz M. Muzioł, Natalia Tereba, Robert Podgajny, Dariusz Kędziera, Grzegorz Wrzeszcz
Solvent-assisted structural conversion involving bimetallic complexes based on the tris(oxalato)ferrate(iii) unit with the green → blue → red crystal color sequence
Dalton Trans., 2019, 48, 11536-11546, https://doi.org/10.1039/C9DT02216C
Beata Derkowska-Zielinska, Katarzyna Matczyszyn, Marta Dudek, Marek Samoc, Robert Czaplicki, Anna Kaczmarek-Kedziera, Vitaliy Smokal, Angelina Biitseva, Oksana Krupka
All-Optical Poling and Two-Photon Absorption in Heterocyclic Azo Dyes with Different Side Groups
Phys. Chem. C 2019, 123, 725–734, https://doi.org/10.1021/acs.jpcc.8b10621
Mariana Kozlowska, Pawel Rodziewicz, Tillmann Utesch, Maria Andrea Mroginski, Anna Kaczmarek-Kedziera
Solvation of diclofenac in water from atomistic molecular dynamics simulations – interplay between solute–solute and solute–solvent interactions
Phys. Chem. Chem. Phys., 2018, 20, 8629-8639, https://doi.org/10.1039/C7CP08468D
Mariusz J. Bosiak, Piotr Trzaska, Dariusz Kędziera, Jörg Adams,
Synthesis and photoluminescence properties of star-shaped 2,3,6,7-tetrasubstituted benzo[1,2-b:4,5-b′]difurans
Dyes and Pigments, 2016, 129, 199-208, https://doi.org/10.1016/j.dyepig.2016.01.025
Mariusz J. Bosiak, Marcin Rakowiecki, Katarzyna J. Orłowska, Dariusz Kędziera, Jörg Adams,
Synthesis and photoluminescent properties of conjugated aryl–vinyl dioctyl 2,6-dimethylbenzofuro[5,6-b]furan-3,7-dicarboxylate derivatives
Dyes and Pigments, 2013, 99, 803-811, https://doi.org/10.1016/j.dyepig.2013.07.006
Andrej Antušek, Paweł Rodziewicz, Dariusz Kędziera, Anna Kaczmarek-Kędziera, Michał Jaszuński
Ab initio study of NMR shielding of alkali earth metal ions in water complexes and magnetic moments of alkali earth metal nuclei
Chem. Phys. Letters 2013, 588, 57-62, https://doi.org/10.1016/j.cplett.2013.10.018
Andrej Antušek, Dariusz Kędziera, Anna Kaczmarek-Kędziera, Michał Jaszuński
Coupled cluster study of NMR shielding of alkali metal ions in water complexes and magnetic moments of alkali metal nuclei
Chem. Phys. Letters 2012, 532, 1-8, https://doi.org/10.1016/j.cplett.2012.02.036
Harald Forbert, Marco Masia, Anna Kaczmarek-Kedziera, Nisanth N. Nair, Dominik Marx
Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters
Am. Chem. Soc. 2011, 133, 4062–4072, https://doi.org/10.1021/ja1099209
Angelika Baranowska, Agnieszka Zawada, Berta Fernández, Wojciech Bartkowiak, Dariusz Kędziera, Anna Kaczmarek-Kędziera
Interaction-induced electric properties and cooperative effects in model systems
Phys. Chem. Chem. Phys., 2010, 12, 852-862, https://doi.org/10.1039/B916993H
Anna Gutberlet, Gerhard Schwaab, Özgür Birer, Marco Masia, Anna Kaczmarek, Harald Forbert, Martina Havenith, Dominik Marx
Aggregation-Induced Dissociation of HCl(H2O)4 Below 1 K: The Smallest Droplet of Acid
Science 2009, 324, 1545-1548, https://doi.org/10.1126/science.1171753
Anna Kaczmarek, Motoyuki Shiga, Dominik Marx
Quantum Effects on Vibrational and Electronic Spectra of Hydrazine Studied by “On-the-Fly” ab Initio Ring Polymer Molecular Dynamics
Phys. Chem. A 2009, 113, 1985–1994, https://doi.org/10.1021/jp8081936
Monika Stanke, Dariusz Kędziera, Sergiy Bubin, Ludwik Adamowicz
Lowest Excitation Energy of 9Be
Phys. Rev. Lett., 2007, 99, 043001, https://doi.org/10.1103/PhysRevLett.99.043001
Monographies and handbooks:
Handbook of Computational Chemistry, Ed. Jerzy Leszczynski, Anna Kaczmarek-Kędziera, Tomasz Puzyn, Manthos Papadopoulos, Heribert Reis, Andrzej J. Sadlej, Manoj K. Shukla, Springer 2012 (Ed. 1), 2017 (Ed. 2),
https://doi.org/10.1007/978-94-007-0711-5,
https://doi.org/10.1007/978-3-319-27282-5
Chemia obliczeniowa w laboratorium organicznym (Computational chemistry in organic chemistry lab, handbook for students, in Polish), Anna Kaczmarek-Kędziera, Marta Ziegler-Borowska, Dariusz Kędziera, Wydawnictwo Naukowe Uniwersytetu Mikołaja Kopernika 2014.